In the title centrosymmetric binuclear Cd(II) compound, [Cd(2)(C(7)H(5)O(3))(4)(C(6)H(6)N(2)O)(2)]·4H(2)O, the six-coordinated Cd(II) atom is chelated by the carboxyl-ate groups of the two 3-hy-droxy-benzoate (HB) anions; the two monomeric units are bridged through the two O atoms of the two carboxyl-ate groups. In the crystal, O-H⋯O, N-H⋯O and C-H⋯O hydrogen bonds link ...

The asymmetric unit of the title compound, C(19)H(11)F(3)N(2)O(2), contains two crystallographically unique mol-ecules which differ in the rotation of a phenyl ring and a -CF(3) substituent. The dihedral angles involving the pyrrole ring and the attached phenyl ring are 62.82 (8) and 71.54 (7)° in the two molecules. The difference in the ...

In the title compound, C(17)H(15)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.78 (5)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, and by weak inter-molecular C-S⋯π [3.399 (2) Å] and C-Br⋯π [3.797 (2) and 3.757 (2) Å] inter-actions.

The asymmetric unit of the title complex, [Fe(C(5)H(5))(C(11)H(17)N)]ClO(4), contains two independent all-yl(ferro-cenyl-meth-yl)dimethyl-ammonium cations and two ClO(4) (-) anions. The anions are disordered each over two sets of sites, with an occupancy ratio of 0.617 (6):0.383 (6). The distances from the Fe atoms to the centroids of the unsubstituted and substituted cyclo-penta-dienyl (Cp) ...

The title compound, C(17)H(18)N(2)O(4), crystallizes with two independent mol-ecules in the asymmetric unit. The two benzene rings in each mol-ecule make dihedral angles of 7.6 (3) and 3.9 (3)°. Intra-molecular O-H⋯N and O-H⋯O hydrogen bonds are present in each mol-ecule. In the crystal, N-H⋯O hydrogen bonds link the mol-ecules into chains propagating ...

In the title Schiff base complex, [Cu(C(19)H(16)Cl(4)N(2)O(2))], the geometry around the Cu(II) atom is distorted square-planar defined by the N(2)O(2) donor atoms of the coordinated ligand. The dihedral angle between the substituted benzene rings is 29.95 (16)°. In the crystal, mol-ecules are linked along the b axis, forming individual dimers through ...

The title pyrrole derivative compound, C(12)H(17)NO(4), was synthesized from methyl 3-oxopenta-noate by a Knorr-type reaction and contains a pyrrole ring to which two diagonal alk-oxy-carbonyl groups and two diagonal alkyl substituents are attached. The methyl-carbonyl and ethyl-carbonyl substituents are approximately co-planar with the pyrrole ring, making dihedral angles of 5.64 (2) ...

The water-coordinated Ni(2+) cation in the title compound, [Ni(C(10)H(5)N(3)O(4))(H(2)O)](n), assumes an octa-hedral NiN(3)O(3) coord-ination mode and is N,O-chelated by two deprotonated 2-(pyridin-4-yl)-1H-imidazole-4,5-dicarb-oxy-lic acid (HPyImDC(2-)) ligands, forming a layer structure extending in the bc plane. The chains are arranged along the b-axis direction, forming a layer structure extending in the bc ...

In the title compound, [Ni(C(19)H(16)Cl(4)N(2)O(2))], the Ni(II) ion is in a distorted square-planar environment coordinated by two N atoms and two O atoms of the tetra-dentate ligand. The dihedral angle between the benzene rings is 24.8 (2)°. In the crystal, mol-ecules are linked into chains along the b axis by weak ...

The dihedral angle between the two phenyl rings in the title compound, C(15)H(17)NO, is 52.9 (1)°. In the crystal, the mol-ecules are connected by O-H⋯N hydrogen bonds into centrosymmetric dimers. The amino H atom is not involved in hydrogen bonding.

In the title compound, C(14)H(16)N(6)O(6)·C(2)H(6)O·H(2)O, both substit-uents of the benzene ring are approximately planar with maximum deviations from the mean plane of 0.0561 (12) (an imine N atom) and 0.1419 (11) Å (a meth-oxy O atom). The substituents are tilted out of the plane of the benzene ring by 64.48 (4) and 70.08 (5)°, respectively. ...

The title compound, C(9)H(11)NO(2), was obtained as an unexpected product in an attempt to synthesize a triazene ligand. The title mol-ecule is almost planar, with the formamide and eth-oxy groups oriented at 2.7 (3) and 12.9 (2)°, respectively, with respect to the mean plane of the benzene ring. In the crystal, mol-ecules ...

In the title compound, (C(5)H(7)N(2))[Fe(C(7)H(3)NO(4))(2)] or [2-apyH][Fe(pydc)(2)], the asymmetric unit contains an [Fe(pydc)(2)](-) (pydc is pyridine-2,6-dicarboxyl-ate) anion and a protonated 2-amino-pyridine cation ([2-apyH](+)). The complex anion contains an Fe(III) atom within a distorted octahedral FeN(2)O(4) coordination geometry. N-H⋯O and C-H⋯O hydrogen bonding, offset π-π stacking [centroid-centroid distance = 3.805 (13) Å] and ...

The title compoud, C(19)H(18)BrNO(5), was synthesized by an organocatalytic reaction. The aymmetric unit contains two independent mol-ecules, in each of which the carbon between the two carbonyl groups adopts an R configuration, while the adjacent C atom has an S configuration. The dihedral angle between the two benzene rings is ...

In the title compound, C(21)H(19)ClO(3), the two cyclo-hexenone rings adopt half-chair conformations, whereas the pyran ring adopts a boat conformation. The 4-chloro-phenyl ring is almost perpendicular to the plane through the four C atoms of the pyran ring [dihedral angle = 87.97 (6)°]. In the crystal, weak C-H⋯O hydrogen bonds link ...

The three mol-ecules in the asymmetric unit of the title compound, C(3)H(4)N(2)O(2)S, are connected via N-H⋯O hydrogen bonds, forming layers normal to [001]. The rings of the mol-ecules are approximately planar, with r.m.s. deviations of 0.0051 (1), 0.0044 (1) and 0.0111 (1) Å.

In the title homochiral mononuclear compound, [Zn(NO(3))(2)(C(6)H(12)N(4)O(2))(2)], the Zn(II) atom is located on a twofold rotation axis and coordinated by two N atoms from two ligands and two O atoms from two NO(3) (-) anions, adopting a distorted tetra-hedral coordination geometry. The compound is enanti-omerically pure and corresponds to the ...

In the title compound, C(14)H(15)NO, the torsion angle about the two Csp(3) atoms adopts a partially eclipsed conformation [-61.5 (1)°]. The dihedral angle between the two rings is 48.1 (1)°. In the crystal, the mol-ecules are connected by O-H⋯N and N-H⋯O hydrogen bonds into zigzag chains running along [010]. One of the ...

In the title mol-ecule, C(19)H(17)N(3)O(3)S, the heterocyclic thia-zine ring adopts a half-chair conformation with the S and N atoms displaced by 0.530 (5) and 0.229 (6) Å, respectively, on opposite sides of the mean plane formed by the remaining ring atoms. The ethanone group lies at an angle of 3.8 (3)° with respect to ...

The title compound, [Zn(2)(C(42)H(38)N(9)O(3))(2)(NO(3))(2)]·2CH(3)CN·0.5H(2)O, is a bis-phenolate-bridged dinuclear Zn(II) complex. The asymmetric unit comprises half the zinc complex (the full complex is completed by the application of a centre of inversion), one acetonitrile solvent mol-ecule and a quarter of a water mol-ecule (located on a twofold axis with half-occupancy; H ...

In the title compound, C(11)H(10)BrNO(2), the dihedral angle between the benzene and cyclo-propane ring planes is 49.4 (3)°. The C-C-N-O torsion angle is -175.1 (3)°, which indicates that the C=N double bond is in the E configuration.

The asymmetric unit of the title compound, [Zn(2)(C(2)O(4))(C(10)H(8)N(2))(2)(H(2)O)(4)](C(8)H(6)N(3)O(2))(2)·6H(2)O, contains one half of the centrosymmetric binuclear cation, one anion and three water mol-ecules. In the cation, the oxalate ligand bridges two Zn(II) ions in a bis-bidentate fashion, so each Zn(II) ion is coordinated by two O atoms from the oxalate ligand, ...

The asymmetric unit of the title co-crystalline 1:2 adduct, C(12)H(12)N(2)O(2)·2C(6)H(3)N(3)O(6), contains two independent mol-ecules of bis-(4-amino-phen-yl) sulfone (the drug Dapsone) and four mol-ecules of 1,3,5-trinitro-benzene and is extended into a two-dimensional hydrogen-bonded network structure through amino N-H⋯O hydrogen-bonding associations with nitro O-atom acceptors. In the two independent Dapsone mol-ecules, the ...

The asymmetric unit of the title compound, C(28)H(32)N(4) (2+)·2Br(-)·0.5H(2)O, contains one 3,3'-[1,2-phenyl-enebis(methyl-ene)]bis-(1-propyl-benzimidazolium) cation, two bromide anions and one half-mol-ecule of water. In the crystal, the whole 3,3'-[1,2-phen-yl-enebis(methyl-ene)]bis-(1-propyl-benzimidazolium) cation and one of the bromide anions are each disordered over two positions with site-occupancy ratios of 0.751 (6):0.249 (6) and 0.680 (8):0.320 (8). For the major ...

In the title compound, C(21)H(18)O(5)S(2), the two sulfur-bound phenyl rings lie on opposite sides of the meth-oxy-phenyl group, making dihedral angles of 77.58 (8) and 87.45 (8)°with it. The dihedral angle between the sulfur-bound phenyl rings is 57.31 (8)°. In the crystal, π-π stacking is observed between the two sulfur-bound phenyl rings, with ...

In the title complex, [Ni(C(7)H(14)N(4)OS)(2)]Cl(2), the Ni(II) ion is six-coordinated in a distorted octa-hedral geometry by four N atoms from the two imine and two oxime groups, and two S atoms from the thione groups. Two chloride ions complete the asymmetric unit. In the crystal, mol-ecules are linked through N-H⋯Cl ...

In the title compound, C(18)H(16)N(2)O(2), the dihedral angle between the mean planes through the two benzene rings is 56.8 (6)°. The enoate group assumes an extended conformation. The hy-droxy-ethanimine group is essentially coplanar with the benzene ring, the largest deviation from the mean plane being 0.047 (1) Å for the hy-droxy-imino O atom. ...

In the title compound, C(24)H(25)N(3)O(5), the benzimidazole and benzodioxole ring systems are each approximately planar [maximum deviations = 0.043 (1) and 0.036 (1) Å, respectively]. Their mean planes form a dihedral angle of 42.85 (4)°. The pyrrolidine ring has an envelope conformation with one of the methyl-ene C atoms forming the flap. In the ...

In the title compound, C(4)H(6)N(2)OS(2), the dihedral angle between the five-membered heterocyclic ring and the plane of the eth-oxy group is 4.9 (2)°. The 1,3,4-thiadiazole-2-thione unit is planar, with an r.m.s. deviation of 0.011 Å from the corresponding squares plane defined by the seven constituent atoms. In the crystal, pairs of N-H⋯S ...

The asymmetric unit of the title complex, [Fe(C(5)H(5))(C(9)H(15)N)]ClO(4), contains one discrete (ferrocenylmeth-yl)trimethyl-ammonium cation and one perchlorate anion. The anion is disordered over two sets of sites, with refined occupancies of 0.776 (8) and 0.224 (8). The distances from the Fe atom to the centroids of the unsubstituted and substituted cyclo-penta-dienyl (Cp) rings ...

The title compound, C(31)H(44)O(5), was synthesized from isostev-iol (systematic name: ent-16-ketobeyeran-19-oic acid). In the mol-ecule, the three six-membered rings adopt chair conformations and the stereochemistry of the A/B and B/C ring junctions are trans. The five-membered ring D adopts an envelope conformation with the methyl-ene C atom as the flap.

In the crystal structure of the title compound, C(6)H(7)N·CH(4)N(2)O, the 2-methyl-pyridine and urea mol-ecules are linked via N-H⋯O and N-H⋯N hydrogen bonds, forming ribbons extending along the a axis. The dihedral angle between the 2-methyl-pyridine and urea mean planes is 89.09 (9)°. The methyl group shows rotational disorder wherein the H ...

In the mol-ecular structure of the title compound, C(15)H(11)NO(4)S(3), the 1,2,4-dithia-zolone and central benzene rings are approximately coplanar, making a dihedral angle of 3.08 (7)°. The central benzene ring and the 4-methyl-benzene ring subtend a dihedral angle of 57.47 (8)°. In the crystal, π-π stacking occurs between the central benzene ring and ...

In the title compound, C(17)H(15)BrO(2)S, the 4-bromo-phenyl ring makes a dihedral angle of 87.12 (6)° with the mean plane of the benzofuran fragment. In the crystal, mol-ecules are linked by weak C-H⋯O and C-H⋯π inter-actions.

For nurses in intensive care units (ICUs), the use of scoring instruments is a familiar and important part of their work. Frequently, condition-referred instruments are used to assess various conditions, e.g., pain intensity or degree of alertness. Furthermore, ICU nurses use instruments to assess the risk, e.g., of developing pressure ...

In the title compound, C(10)H(7)BrN(2), the non-H atoms, except the N atom of the acetonitrile group and the C atom bonded to it, lie in the least-squares plane defined by the atoms of the indole ring system (r.m.s deviation = 0.019 Å), with the N and C atom of the cyano ...

In the title compound, C(22)H(22)O(4), the two cyclo-hexenone rings adopt half-chair conformations, whereas the six-membered pyran ring adopts a flattened boat conformation, with the O and methine C atoms deviating from the plane of the other four atoms by 0.142 (2) and 0.287 (2)Å, respectively. In the crystal, weak C-H⋯O hydrogen bonds ...

The asymmetric unit of the title compound, C(12)H(12)F(2)N(2)O(3), contains two mol-ecules, both of which exist in an E conformation with respect to their C=N bonds [1.321 (6) and 1.310 (6) Å]. The mol-ecular conformations are supported by intra-molecular N-H⋯O hydrogen bonds, which generate S(6) rings. In the crystal, mol-ecules are linked by C-H⋯O ...

A novel outlier detection method in partial least squares based on random sample consensus is proposed. The proposed algorithm repeatedly generates partial least squares solutions estimated from random samples and then tests each solution for the support from the complete dataset for consistency. A comparative study of the proposed method ...

In the title mol-ecule, C(19)H(20)N(2)O(4)·H(2)O, the benzimidazole ring system is essentially planar [maximum deviation = 0.013 (11) Å] and is inclined to the 4-meth-oxy-phenyl ring by 30.98 (5)°. In the crystal, O-H⋯O and O-H⋯N hydrogen bonds involving the water mol-ecule link neighbouring mol-ecules, forming a two-dimensional network lying parallel to the bc plane. ...

The title ion-pair compound, (C(7)H(7)N(2))(2)[Cu(C(4)N(2)S(2))(2)], was obtained by the direct reaction of CuCl(2)·2H(2)O, disodium maleonitrile-dithiol-ate (Na(2)mnt) and 4-cyano-1-methyl-pyridinium iodide. The anion and one pyridinium cation lie entirely on a mirror plane, whereas for the other cation, a crystallographic mirror plane runs through the N and para-C atoms of the pyridine ...

In the crystal structure of the title compound, C(16)H(19)N(2) (+)·C(8)H(10)NO(3)S(-)·H(2)O, the cations and anions are linked by O-H⋯O and N-H⋯O hydrogen bonds, forming alternating layers parallel to the ac plane. An intra-molecular N-H⋯O hydrogen bond occurs in the anion. The crystal structure is further stabilized by π-π inter-actions, with centroid-centroid ...

In the crystal structure of the title compound, [Cd(C(12)H(20)NSi)(2)], the Cd(II) cation is coordinated by two N and two C atoms within an irregular polyhedron. The four Cd-X (X = C, N) bond lengths are in the range 2.166 (4)-2.513 (4) Å.

In the title compound, C(17)H(18)N(2)O(3), the benzene rings form a dihedral angle of 3.34 (2)°. There is a strong intra-molecular O-H⋯N hydrogen bonds (which induces planarity of the structure). In the crystal, mol-ecules are linked by pairs of O-H⋯N hydrogen bonds, forming inversion dimers.

The title mol-ecule, C(37)H(56)O(6), possesses twofold symmetry, with the twofold axis passing through the quaternary C atom. In the crystal, neighbouring mol-ecules are linked via O-H⋯O hydrogen bonds involving the phenol OH group and the carbonyl O atom, forming chains propagating in [101]. Within these chains, rings are formed with ...

The title compound, [Ni(C(2)H(8)N(2))(C(6)H(18)N(4))]S(2)O(3)·3H(2)O, was accidentally synthesized under solvothermal conditions applying [Ni(en)(3)]Cl(2) (en is ethane-1,2-diamine) as the Ni source. The asymmetric unit consists of one discrete [Ni(tren)(en)](2+) complex [tren is N,N-bis-(2-amino-eth-yl)ethane-1,2-diamine] in which the Ni(2+) cation is sixfold coord-inated within a slightly distorted octa-hedron, one thio-sulfate anion and three water ...

In the title compound, C(17)H(20)N(2)O(2)S(2), the five-membered heterocycle exhibits an envelope conformation and the mol-ecular chirality and configuration are well preserved from l-tartaric acid. The dihedral angle between the two thio-phene rings is 17.0 (2)°. In the crystal, mol-ecules are linked by C-H⋯O and C-H⋯S hydrogen inter-actions, which are effective in ...

In the title compound, C(16)H(12)N(2)S(2), the thio-phene groups are rotationally disordered over two sets of sites, by approximately 180°, with occupancy ratios of 0.916 (2):0.084 (2) and 0.903 (2):0.097 (2). The major components of the thio-phene and methyl-ene substituted thio-phene rings are canted by 24.06 (12) and 85.07 (10)°, respectively, from the benzimidazole ring system plane ...

The asymmetric unit of the title compound, C(11)H(10)ClN(3)O, contains two geometrically different mol-ecules, A and B, in both of which the pyridazine rings are essentially planar with r.m.s. deviations of 0.0137 and 0.0056Å, respectively. In mol-ecule A, the dihedral angle between the pyridazine and benzene rings is 6.5 (2)°, whereas in ...

In the title compound, C(15)H(16)N(2)O(3)S, the central C-S(=O)(2)N(H)-C unit is twisted, with a C-S-N-C torsion angle of -56.4 (2)°. The benzene rings form a dihedral angle of 49.65 (15)° with each other. In the crystal, mol-ecules are linked by N-H⋯O hydrogen bonds, generating a three-dimensional network.